(Z)-5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-en-1-ol

C20H25N5O — CID 6538956

IUPAC(Z)-5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-en-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(/C=C\CCCO)nc21
InChIInChI=1S/C20H25N5O/c1-15(2)25-14-22-18-19(21-13-16-9-5-3-6-10-16)23-17(24-20(18)25)11-7-4-8-12-26/h3,5-7,9-11,14-15,26H,4,8,12-13H2,1-2H3,(H,21,23,24)/b11-7-
InChIKeyMNVIEGNDCWOCAR-XFFZJAGNSA-N
MW351.45 g/mol
LogP3.81
Rot. Bonds8

About (Z)-5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-en-1-ol

(Z)-5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-en-1-ol (PubChem CID 6538956) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is (Z)-5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-en-1-ol.

Molecular Properties

Compound Name(Z)-5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-en-1-ol
PubChem CID6538956
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name(Z)-5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-en-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(/C=C\CCCO)nc21
InChIInChI=1S/C20H25N5O/c1-15(2)25-14-22-18-19(21-13-16-9-5-3-6-10-16)23-17(24-20(18)25)11-7-4-8-12-26/h3,5-7,9-11,14-15,26H,4,8,12-13H2,1-2H3,(H,21,23,24)/b11-7-
InChIKeyMNVIEGNDCWOCAR-XFFZJAGNSA-N
XLogP3.81
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-en-1-ol?
The IUPAC name of (Z)-5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-en-1-ol (CID 6538956) is (Z)-5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-en-1-ol.
What is the SMILES notation for (Z)-5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-en-1-ol?
The canonical SMILES for (Z)-5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-en-1-ol is CC(C)n1cnc2c(NCc3ccccc3)nc(/C=C\CCCO)nc21.
What is the InChIKey of (Z)-5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-en-1-ol?
The InChIKey is MNVIEGNDCWOCAR-XFFZJAGNSA-N. The full InChI is InChI=1S/C20H25N5O/c1-15(2)25-14-22-18-19(21-13-16-9-5-3-6-10-16)23-17(24-20(18)25)11-7-4-8-12-26/h3,5-7,9-11,14-15,26H,4,8,12-13H2,1-2H3,(H,21,23,24)/b11-7-.
What are the key properties of (Z)-5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-en-1-ol?
(Z)-5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-en-1-ol has a molecular weight of 351.45 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-en-1-ol is sourced from PubChem (CID 6538956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).